CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16570_p7 (5734)

Formula C₆H₁₃N₂O₃

MW 161.18

InChIKey ZJHXQUASYVJUKG-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.66

logP -0.7785

PSA 97.2

MR 40.2241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.83592

PM7_Total_Energy_ev -2167.81657

PM7_Electronic_Energy_ev -10604.32973

PM7_Dipole_Debye 20.19529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.598

PM7_LUMO_Energy_ev 2.707

PM7_COSMO_Area_square_ang 204.89

PM7_COSMO_Volue_cubic_ang 201.83

PM7_Electron_Affinity_ev -2.707

PM7_Ionization_Energy_ev 0.598

PM7_Energy_Gap_ev 3.305

PM7_Global_Hardness_ev 1.6525

PM7_Global_Softness_ev 0.6051437216338881

PM7_Chemical_Potential_ev 1.0545

PM7_Electronigativity_ev -1.0545

PM7_Back_Donation_Energy_ev -0.413125

PM7_Electrophilicity_ev 0.33645090771558245

OPENEYE_Name (2~{S})-2-azaniumyl-6-(oxidoamino)hexanoate

SMILES C(=O)(C(CCCCN[O-])[NH3+])[O-]

Canonical_SMILES ONCCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C6H13N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8H,1-4,7H2,(H,9,10)/q-1/f/h7H

InChI_3D 1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/p+1/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10,11/E:(9,10)/F:m/E:m/CRV:11-1/rA:24cCCCCCCN+NOO-O-HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;d1;s1;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s7;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.6962,-2.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;3.8301,-3.866,0;-1.799,-.116,0;

Duplicates ChEBI16570_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p7.sdf

Formula	C₆H₁₃N₂O₃
MW	161.18
InChIKey	ZJHXQUASYVJUKG-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.66
logP	-0.7785
PSA	97.2
MR	40.2241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.83592
PM7_Total_Energy_ev	-2167.81657
PM7_Electronic_Energy_ev	-10604.32973
PM7_Dipole_Debye	20.19529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.598
PM7_LUMO_Energy_ev	2.707
PM7_COSMO_Area_square_ang	204.89
PM7_COSMO_Volue_cubic_ang	201.83
PM7_Electron_Affinity_ev	-2.707
PM7_Ionization_Energy_ev	0.598
PM7_Energy_Gap_ev	3.305
PM7_Global_Hardness_ev	1.6525
PM7_Global_Softness_ev	0.6051437216338881
PM7_Chemical_Potential_ev	1.0545
PM7_Electronigativity_ev	-1.0545
PM7_Back_Donation_Energy_ev	-0.413125
PM7_Electrophilicity_ev	0.33645090771558245
OPENEYE_Name	(2~{S})-2-azaniumyl-6-(oxidoamino)hexanoate
SMILES	C(=O)(C(CCCCN[O-])[NH3+])[O-]
Canonical_SMILES	ONCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H13N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8H,1-4,7H2,(H,9,10)/q-1/f/h7H
InChI_3D	1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10,11/E:(9,10)/F:m/E:m/CRV:11-1/rA:24cCCCCCCN+NOO-O-HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;d1;s1;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s7;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.6962,-2.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;3.8301,-3.866,0;-1.799,-.116,0;
Duplicates	ChEBI16570_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16570_p7.sdf